(1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H20ClNO6 — CID 6555579

About (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6555579) has the molecular formula C28H20ClNO6 and a molecular weight of 501.92 g/mol. Its IUPAC name is (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 6555579
• Molecular Formula: C28H20ClNO6
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.10
• IUPAC Name: (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: COc1ccc(CN2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C28H20ClNO6/c1-35-18-12-6-15(7-13-18)14-30-26(33)21-22(27(30)34)28(36-23(21)16-8-10-17(29)11-9-16)24(31)19-4-2-3-5-20(19)25(28)32/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m1/s1
• InChIKey: GNLLPJOVKLZKET-XPWALMASSA-N
• XLogP: 4.04
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6555579) is (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccc(CN2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1.

What is the InChIKey of (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is GNLLPJOVKLZKET-XPWALMASSA-N. The full InChI is InChI=1S/C28H20ClNO6/c1-35-18-12-6-15(7-13-18)14-30-26(33)21-22(27(30)34)28(36-23(21)16-8-10-17(29)11-9-16)24(31)19-4-2-3-5-20(19)25(28)32/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m1/s1.

What are the key properties of (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 501.92 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6555579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).